GENERAL INFO

Title: 000164651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 I 1 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -506.026071406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0706 -3.3505 -4.2815 5.4371

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1314 -84.0990 -82.0494 -15.9523 -6.2898 -0.1068

JOB |

Energies

Energy Value Units
SCF Done: -506.026052835 Eh
Zero-point correction 0.171888 Eh
Thermal correction to Energy 0.185328 Eh
Thermal correction to Enthalpy 0.186272 Eh
Thermal correction to Gibbs Free Energy 0.129038 Eh
Sum of electronic and zero-point Energies -505.854164 Eh
Sum of electronic and thermal Energies -505.840725 Eh
Sum of electronic and thermal Enthalpies -505.839781 Eh
Sum of electronic and thermal Free Energies -505.897014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0809 -3.1680 -4.2841 5.4368

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5083 -75.9455 -83.5366 -20.0818 -8.8921 -1.8125

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